2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C26H18N4O2 — CID 139222342

IUPAC2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1ccc(Oc2nc3c(C#N)cn(-c4ccccc4)c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C26H18N4O2/c1-18-12-14-22(15-13-18)32-26-28-23-19(16-27)17-29(20-8-4-2-5-9-20)24(23)25(31)30(26)21-10-6-3-7-11-21/h2-15,17H,1H3
InChIKeySMLKSSVIZSFAML-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.15
Rot. Bonds4

About 2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 139222342) has the molecular formula C26H18N4O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID139222342
Molecular FormulaC26H18N4O2
Molecular Weight418.46 g/mol
Exact Mass418.14
IUPAC Name2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1ccc(Oc2nc3c(C#N)cn(-c4ccccc4)c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C26H18N4O2/c1-18-12-14-22(15-13-18)32-26-28-23-19(16-27)17-29(20-8-4-2-5-9-20)24(23)25(31)30(26)21-10-6-3-7-11-21/h2-15,17H,1H3
InChIKeySMLKSSVIZSFAML-UHFFFAOYSA-N
XLogP5.15
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 139222342) is 2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cc1ccc(Oc2nc3c(C#N)cn(-c4ccccc4)c3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is SMLKSSVIZSFAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O2/c1-18-12-14-22(15-13-18)32-26-28-23-19(16-27)17-29(20-8-4-2-5-9-20)24(23)25(31)30(26)21-10-6-3-7-11-21/h2-15,17H,1H3.
What are the key properties of 2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 418.46 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 139222342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).